#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/15/7221554.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7221554
loop_
_publ_author_name
'Jiang, Xue'
'Han, Song-De'
'Zhao, Ran'
'Xu, Jian'
'Bu, Xian-He'
_publ_section_title
;
 Ln(III) ion dependent magnetism in heterometallic Cu-Ln complexes based
 on azide and 1,2,3-triazole-4,5-dicarboxylate as co-ligands
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA07972A
_journal_year                    2015
_chemical_formula_sum            'C8 H12 Cu2 N9 O14 Sm'
_chemical_formula_weight         735.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-25 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.878(2)
_cell_length_b                   7.4838(15)
_cell_length_c                   11.582(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1002.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8313
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    5.084
_exptl_crystal_colour            viridis
_exptl_crystal_density_diffrn    2.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fusiform
_exptl_crystal_F_000             710
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.336
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0142P)²+12.1907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                1644
_reflns_number_total             1773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra07972a1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7221554
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O3 O 0.3998(6) 0.2700(11) 0.3336(6) 0.043(2) Uani 1 1 d .
N3 N 0.1330(6) 0.0394(11) 0.2487(6) 0.0278(19) Uani 1 1 d .
N2 N 0.0670(6) 0.0134(11) 0.1411(6) 0.0273(18) Uani 1 1 d .
Sm1 Sm 0.5000 0.47992(9) 0.2500 0.0161(2) Uani 1 2 d S
Cu2 Cu 0.08127(11) 0.1165(2) -0.11168(10) 0.0392(4) Uani 1 1 d .
O1 O 0.3679(5) 0.3481(9) 0.0755(5) 0.0285(15) Uani 1 1 d .
N1 N 0.1147(6) 0.0927(11) 0.0615(6) 0.0240(17) Uani 1 1 d .
O1W O 0.4889(6) 0.7004(9) 0.0951(5) 0.0332(16) Uani 1 1 d .
H1WB H 0.4189 0.7267 0.0644 0.040 Uiso 1 1 d R
H1WA H 0.5205 0.6688 0.0394 0.040 Uiso 1 1 d R
C1 C 0.2758(8) 0.2649(12) 0.0382(7) 0.022(2) Uani 1 1 d .
C2 C 0.2130(7) 0.1711(12) 0.1179(7) 0.0189(19) Uani 1 1 d .
O2 O 0.2268(6) 0.2536(10) -0.0722(5) 0.0367(19) Uani 1 1 d .
C3 C 0.2235(7) 0.1389(12) 0.2386(7) 0.0210(19) Uani 1 1 d .
O2W O 0.3074(3) 0.6221(5) 0.2322(4) 0.049(2) Uani 1 1 d .
H2WA H 0.2885 0.6786 0.2886 0.059 Uiso 1 1 d R
H2WB H 0.2912 0.6069 0.1575 0.059 Uiso 1 1 d R
N4 N 0.0000(3) 0.2866(5) -0.2500(4) 0.033(3) Uani 1 2 d SR
O4 O 0.2841(3) 0.1713(5) 0.4453(4) 0.043(2) Uani 1 1 d R
N5 N 0.0000(3) 0.4456(5) -0.2500(4) 0.044(3) Uani 1 2 d SR
C4 C 0.3083(3) 0.1963(5) 0.3479(4) 0.028(2) Uani 1 1 d R
O3W O 0.1221(3) 0.6146(5) 0.0314(4) 0.076(3) Uani 1 1 d R
H3WB H 0.1415 0.7202 0.0170 0.092 Uiso 1 1 d R
H3WA H 0.1349 0.6210 0.1065 0.092 Uiso 1 1 d R
N6 N 0.0000 0.598(2) -0.2500 0.113(9) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C4 O3 Sm1 153.1(6) . .
N2 N3 C3 108.4(7) . .
N2 N3 Cu2 114.3(5) . 4_556
C3 N3 Cu2 136.7(6) . 4_556
N1 N2 N3 109.5(7) . .
N1 N2 Cu2 127.3(5) . 3
N3 N2 Cu2 123.2(5) . 3
O3 Sm1 O3 94.4(4) 2_655 .
O3 Sm1 O1W 145.9(2) 2_655 2_655
O3 Sm1 O1W 95.7(3) . 2_655
O3 Sm1 O1W 95.7(3) 2_655 .
O3 Sm1 O1W 145.9(2) . .
O1W Sm1 O1W 94.0(3) 2_655 .
O3 Sm1 O1 71.2(2) 2_655 .
O3 Sm1 O1 77.2(2) . .
O1W Sm1 O1 143.0(2) 2_655 .
O1W Sm1 O1 75.4(2) . .
O3 Sm1 O1 77.2(2) 2_655 2_655
O3 Sm1 O1 71.2(2) . 2_655
O1W Sm1 O1 75.4(2) 2_655 2_655
O1W Sm1 O1 143.0(2) . 2_655
O1 Sm1 O1 132.8(3) . 2_655
O3 Sm1 O2W 77.0(2) 2_655 2_655
O3 Sm1 O2W 143.76(19) . 2_655
O1W Sm1 O2W 75.67(19) 2_655 2_655
O1W Sm1 O2W 70.38(18) . 2_655
O1 Sm1 O2W 129.87(17) . 2_655
O1 Sm1 O2W 72.60(18) 2_655 2_655
O3 Sm1 O2W 143.76(19) 2_655 .
O3 Sm1 O2W 77.0(2) . .
O1W Sm1 O2W 70.38(18) 2_655 .
O1W Sm1 O2W 75.67(19) . .
O1 Sm1 O2W 72.60(18) . .
O1 Sm1 O2W 129.87(17) 2_655 .
O2W Sm1 O2W 129.38(19) 2_655 .
N1 Cu2 O2 81.2(3) . .
N1 Cu2 N2 95.6(3) . 3
O2 Cu2 N2 175.9(3) . 3
N1 Cu2 N4 141.8(3) . .
O2 Cu2 N4 95.1(2) . .
N2 Cu2 N4 85.9(3) 3 .
N1 Cu2 N3 132.9(3) . 4
O2 Cu2 N3 94.1(3) . 4
N2 Cu2 N3 89.9(3) 3 4
N4 Cu2 N3 85.2(2) . 4
C1 O1 Sm1 145.9(6) . .
N2 N1 C2 108.7(7) . .
N2 N1 Cu2 137.0(6) . .
C2 N1 Cu2 114.3(6) . .
Sm1 O1W H1WB 110.6 . .
Sm1 O1W H1WA 114.5 . .
H1WB O1W H1WA 107.7 . .
O1 C1 O2 122.9(8) . .
O1 C1 C2 123.0(7) . .
O2 C1 C2 114.1(8) . .
N1 C2 C3 106.5(8) . .
N1 C2 C1 114.2(7) . .
C3 C2 C1 139.4(8) . .
C1 O2 Cu2 116.3(6) . .
N3 C3 C2 107.0(7) . .
N3 C3 C4 119.3(7) . .
C2 C3 C4 133.6(7) . .
Sm1 O2W H2WA 123.2 . .
Sm1 O2W H2WB 91.1 . .
H2WA O2W H2WB 144.1 . .
N5 N4 Cu2 127.27(12) . 2_554
N5 N4 Cu2 127.27(11) . .
Cu2 N4 Cu2 105.45(19) 2_554 .
N6 N5 N4 180.0(3) . .
O4 C4 O3 124.7(3) . .
O4 C4 C3 118.5(4) . .
O3 C4 C3 116.8(5) . .
H3WB O3W H3WA 98.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C4 1.263(8) .
O3 Sm1 2.311(7) .
N3 N2 1.328(10) .
N3 C3 1.335(11) .
N3 Cu2 2.191(7) 4_556
N2 N1 1.326(10) .
N2 Cu2 1.973(7) 3
Sm1 O3 2.311(7) 2_655
Sm1 O1W 2.419(6) 2_655
Sm1 O1W 2.419(6) .
Sm1 O1 2.467(6) .
Sm1 O1 2.467(6) 2_655
Sm1 O2W 2.488(4) 2_655
Sm1 O2W 2.488(4) .
Cu2 N1 1.963(7) .
Cu2 O2 1.972(6) .
Cu2 N2 1.973(7) 3
Cu2 N4 2.102(4) .
Cu2 N3 2.191(7) 4
O1 C1 1.247(10) .
N1 C2 1.338(11) .
O1W H1WB 0.8500 .
O1W H1WA 0.8500 .
C1 O2 1.282(10) .
C1 C2 1.488(12) .
C2 C3 1.396(11) .
C3 C4 1.491(9) .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
N4 N5 1.1904 .
N4 Cu2 2.102(4) 2_554
O4 C4 1.2400 .
N5 N6 1.138(16) .
O3W H3WB 0.8499 .
O3W H3WA 0.8499 .
